GENERAL INFO
| Title: | /3e-cymephos/3e-cymephos-18-t3-boh3 3e-cymephos-18-t3-boh3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1253 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C35H46BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.030444 |
| Pd1 | C12 | 2.014339 |
| Pd1 | O4 | 2.171278 |
| Pd1 | P31 | 2.419870 |
| O2 | H3 | 0.977813 |
| O4 | H5 | 0.990438 |
| O4 | H6 | 0.986293 |
| O7 | H8 | 1.002419 |
| O7 | B9 | 1.374526 |
| B9 | O11 | 1.385707 |
| B9 | O10 | 1.381864 |
| O10 | H29 | 0.973114 |
| O11 | H30 | 0.993950 |
| C12 | C14 | 1.431866 |
| C12 | C13 | 1.396009 |
| C13 | C17 | 1.430302 |
| C13 | H24 | 1.103792 |
| C14 | H22 | 1.101692 |
| C14 | C15 | 1.388123 |
| C15 | H23 | 1.102130 |
| C15 | C16 | 1.426409 |
| C16 | C21 | 1.425496 |
| C16 | C17 | 1.442063 |
| C17 | C18 | 1.425704 |
| C18 | C19 | 1.387543 |
| C18 | H27 | 1.102057 |
| C19 | H28 | 1.100816 |
| C19 | C20 | 1.421381 |
| C20 | H25 | 1.100540 |
| C20 | C21 | 1.387582 |
| C21 | H26 | 1.101443 |
| P31 | C32 | 1.871955 |
| P31 | C66 | 1.858927 |
| P31 | C49 | 1.877394 |
| C32 | C46 | 1.539878 |
| C32 | C33 | 1.539937 |
| C32 | H45 | 1.113194 |
| C33 | C34 | 1.535816 |
| C33 | H44 | 1.111566 |
| C33 | H43 | 1.110338 |
| C34 | H35 | 1.110581 |
| C34 | H36 | 1.113739 |
| C34 | C37 | 1.534144 |
| C37 | H38 | 1.110376 |
| C37 | C40 | 1.533425 |
| C37 | H39 | 1.113373 |
| C40 | C46 | 1.533543 |
| C40 | H41 | 1.113799 |
| C40 | H42 | 1.109613 |
| C46 | H47 | 1.114419 |
| C46 | H48 | 1.108461 |
| C49 | H62 | 1.108205 |
| C49 | C63 | 1.536635 |
| C49 | C50 | 1.540531 |
| C50 | H60 | 1.110027 |
| C50 | C51 | 1.536824 |
| C50 | H61 | 1.113456 |
| C51 | H52 | 1.110500 |
| C51 | H53 | 1.109884 |
| C51 | C54 | 1.533110 |
| C54 | H56 | 1.114437 |
| C54 | C57 | 1.533350 |
| C54 | H55 | 1.110395 |
| C57 | H59 | 1.110396 |
| C57 | H58 | 1.112052 |
| C57 | C63 | 1.537364 |
| C63 | H64 | 1.111631 |
| C63 | H65 | 1.109014 |
| C66 | C67 | 1.414860 |
| C66 | C75 | 1.420222 |
| C67 | C69 | 1.399633 |
| C67 | H68 | 1.098733 |
| C69 | C71 | 1.402909 |
| C69 | H70 | 1.100440 |
| C71 | H74 | 1.100457 |
| C71 | C72 | 1.398554 |
| C72 | H73 | 1.100874 |
| C72 | C75 | 1.414257 |
| C75 | C76 | 1.494135 |
| C76 | C77 | 1.425896 |
| C76 | C88 | 1.409184 |
| C77 | C82 | 1.413873 |
| C77 | C78 | 1.511570 |
| C78 | H80 | 1.108471 |
| C78 | H81 | 1.109250 |
| C78 | H79 | 1.107216 |
| C82 | H83 | 1.101937 |
| C82 | C84 | 1.404353 |
| C84 | H85 | 1.100335 |
| C84 | C86 | 1.401701 |
| C86 | C88 | 1.402617 |
| C86 | H87 | 1.099594 |
| C88 | H89 | 1.098798 |
Solvation input
| CPCM Dielectric | -0.01875729Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| B | 1.9200 |
| C | 1.8500 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2225.88171724 | Eh |
| Nuclear Repulsion | 6179.96055903 | Eh |
| Electronic Energy | -8405.84227627 | Eh |
| One Electron Energy | -15405.30106499 | Eh |
| Two Electron Energy | 6999.45878872 | Eh |
| Potential Energy | -4364.73140665 | Eh |
| Kinetic Energy | 2138.84968941 | Eh |
| Virial Ratio | 2.04069104 | |
| MP2 Energy | -2229.4588572 | Eh |
| Dispersion correction | -0.083319110 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 72.89024 | -71.02850 | 1.86175 |
| y | -11.57458 | 15.26226 | 3.68768 |
| z | 4.89742 | -4.88923 | 0.00819 |
| μ [Debye] | 10.50017 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2225.88171724 | Eh |
| CPCM Dielectric | -0.01875729 | Eh |
| Nuclear Repulsion | 6179.96055903 | Eh |
| MP2 Energy | -2229.4588572 | Eh |
| Dispersion correction | -0.083319110 | Eh |
Report data
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